Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 7mh7.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "45eaba68802ba6571b57aa928468f92d",
  "space_group_name": "P 64 2 2",
  "unit_cell": {
    "a": 99.165,
    "b": 99.165,
    "c": 121.867,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.600],
    "number_observations": 550309,
    "number_observations_unique": 11351,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.113
      },
      {
        "type": "R(meas)",
        "value": 0.114
      },
      {
        "type": "R(pim)",
        "value": 0.016
      },
      {
        "type": "I/SigI",
        "value": 7.900
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 48.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.640,2.600],
      "number_observations_unique": 539,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.782
        },
        {
          "type": "R(meas)",
          "value": 2.831
        },
        {
          "type": "R(pim)",
          "value": 0.508
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 29.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.659
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.640],
      "number_observations_unique": 551,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.285
        },
        {
          "type": "R(meas)",
          "value": 2.318
        },
        {
          "type": "R(pim)",
          "value": 0.384
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 35.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.729
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.690],
      "number_observations_unique": 553,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.032
        },
        {
          "type": "R(meas)",
          "value": 2.059
        },
        {
          "type": "R(pim)",
          "value": 0.329
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 38.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.763
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.740],
      "number_observations_unique": 548,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.066
        },
        {
          "type": "R(meas)",
          "value": 2.091
        },
        {
          "type": "R(pim)",
          "value": 0.324
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 40.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.779
        }
      ]
    },
    {
      "resolution_limits": [2.860,2.800],
      "number_observations_unique": 550,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.814
        },
        {
          "type": "R(meas)",
          "value": 1.833
        },
        {
          "type": "R(pim)",
          "value": 0.260
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 48.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.902
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.860],
      "number_observations_unique": 551,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.543
        },
        {
          "type": "R(meas)",
          "value": 1.558
        },
        {
          "type": "R(pim)",
          "value": 0.216
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 51.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.930],
      "number_observations_unique": 562,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.159
        },
        {
          "type": "R(meas)",
          "value": 1.170
        },
        {
          "type": "R(pim)",
          "value": 0.160
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 52.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [3.080,3.000],
      "number_observations_unique": 555,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.937
        },
        {
          "type": "R(meas)",
          "value": 0.946
        },
        {
          "type": "R(pim)",
          "value": 0.129
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 52.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [3.170,3.080],
      "number_observations_unique": 553,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.729
        },
        {
          "type": "R(meas)",
          "value": 0.735
        },
        {
          "type": "R(pim)",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 52.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [3.280,3.170],
      "number_observations_unique": 566,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.605
        },
        {
          "type": "R(meas)",
          "value": 0.611
        },
        {
          "type": "R(pim)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 52.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.280],
      "number_observations_unique": 556,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.413
        },
        {
          "type": "R(meas)",
          "value": 0.418
        },
        {
          "type": "R(pim)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 48.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.530,3.390],
      "number_observations_unique": 556,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.338
        },
        {
          "type": "R(meas)",
          "value": 0.341
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 52.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.690,3.530],
      "number_observations_unique": 569,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.227
        },
        {
          "type": "R(meas)",
          "value": 0.229
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 55.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.880,3.690],
      "number_observations_unique": 558,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.182
        },
        {
          "type": "R(meas)",
          "value": 0.184
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 54.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.130,3.880],
      "number_observations_unique": 578,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "R(meas)",
          "value": 0.145
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 53.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.450,4.130],
      "number_observations_unique": 565,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(meas)",
          "value": 0.099
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 50.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.890,4.450],
      "number_observations_unique": 583,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 52.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.600,4.890],
      "number_observations_unique": 586,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 53.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [7.050,5.600],
      "number_observations_unique": 604,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "R(pim)",
          "value": 0.010
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 48.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.050],
      "number_observations_unique": 668,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "R(pim)",
          "value": 0.009
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 45.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.690
High resolution limit [Å]	2.600	7.050	2.640
R(merge)	0.1130	0.0580	2.2850
R(meas)	0.1140	0.0590	2.3180
R(pim)	0.0160	0.0090	0.3840
CC(1/2)	-	0.999	0.729
Completeness [%]	100.0	99.7	99.8
Multiplicity	48.5	45.8	35.6

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	7.050	0.0580	0.0590	0.0090	0.999	99.7	45.8
7.050	-	5.600	0.0680	0.0680	0.0100	0.999	100.0	48.2
5.600	-	4.890	0.0780	0.0790	0.0110	0.999	100.0	53.0
4.890	-	4.450	0.0800	0.0810	0.0110	0.999	100.0	52.6
4.450	-	4.130	0.0980	0.0990	0.0140	0.999	100.0	50.1
4.130	-	3.880	0.1430	0.1450	0.0200	0.999	99.8	53.4
3.880	-	3.690	0.1820	0.1840	0.0240	0.999	100.0	54.8
3.690	-	3.530	0.2270	0.2290	0.0300	0.998	100.0	55.1
3.530	-	3.390	0.3380	0.3410	0.0460	0.997	100.0	52.9
3.390	-	3.280	0.4130	0.4180	0.0590	0.996	100.0	48.4
3.280	-	3.170	0.6050	0.6110	0.0830	0.991	100.0	52.1
3.170	-	3.080	0.7290	0.7350	0.1000	0.987	100.0	52.9
3.080	-	3.000	0.9370	0.9460	0.1290	0.980	100.0	52.8
3.000	-	2.930	1.1590	1.1700	0.1600	0.966	100.0	52.4
2.930	-	2.860	1.5430	1.5580	0.2160	0.981	100.0	51.0
2.860	-	2.800	1.8140	1.8330	0.2600	0.902	100.0	48.6
2.800	-	2.740	2.0660	2.0910	0.3240	0.779	100.0	40.8
2.740	-	2.690	2.0320	2.0590	0.3290	0.763	100.0	38.4
2.690	-	2.640	2.2850	2.3180	0.3840	0.729	99.8	35.6
2.640	-	2.600	2.7820	2.8310	0.5080	0.659	100.0	29.6