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

Data quality metrics extracted from 6xjr.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": "778d2e40c5ff4e407fde25ad2648bfb2",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 105.992,
    "b": 105.992,
    "c": 306.033,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.000,1.940],
    "number_observations": 2178775,
    "number_observations_unique": 123500,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.089
      },
      {
        "type": "R(meas)",
        "value": 0.092
      },
      {
        "type": "R(pim)",
        "value": 0.021
      },
      {
        "type": "I/SigI",
        "value": 8.800
      },
      {
        "type": "Completeness",
        "value": 95.500
      },
      {
        "type": "Redundancy",
        "value": 17.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.970,1.940],
      "number_observations_unique": 5821,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.923
        },
        {
          "type": "R(meas)",
          "value": 3.000
        },
        {
          "type": "R(pim)",
          "value": 0.660
        },
        {
          "type": "Completeness",
          "value": 91.100
        },
        {
          "type": "Redundancy",
          "value": 17.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.486
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.970],
      "number_observations_unique": 5756,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.411
        },
        {
          "type": "R(meas)",
          "value": 2.475
        },
        {
          "type": "R(pim)",
          "value": 0.547
        },
        {
          "type": "Completeness",
          "value": 90.900
        },
        {
          "type": "Redundancy",
          "value": 17.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.640
        }
      ]
    },
    {
      "resolution_limits": [2.050,2.010],
      "number_observations_unique": 5774,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.925
        },
        {
          "type": "R(meas)",
          "value": 1.977
        },
        {
          "type": "R(pim)",
          "value": 0.441
        },
        {
          "type": "Completeness",
          "value": 90.600
        },
        {
          "type": "Redundancy",
          "value": 17.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.718
        }
      ]
    },
    {
      "resolution_limits": [2.090,2.050],
      "number_observations_unique": 5780,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.497
        },
        {
          "type": "R(meas)",
          "value": 1.539
        },
        {
          "type": "R(pim)",
          "value": 0.347
        },
        {
          "type": "Completeness",
          "value": 90.300
        },
        {
          "type": "Redundancy",
          "value": 17.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.807
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.090],
      "number_observations_unique": 5735,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.184
        },
        {
          "type": "R(meas)",
          "value": 1.218
        },
        {
          "type": "R(pim)",
          "value": 0.279
        },
        {
          "type": "Completeness",
          "value": 90.200
        },
        {
          "type": "Redundancy",
          "value": 16.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.852
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.140],
      "number_observations_unique": 5777,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.969
        },
        {
          "type": "R(meas)",
          "value": 0.999
        },
        {
          "type": "R(pim)",
          "value": 0.240
        },
        {
          "type": "Completeness",
          "value": 90.500
        },
        {
          "type": "Redundancy",
          "value": 15.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.873
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.180],
      "number_observations_unique": 5816,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.785
        },
        {
          "type": "R(meas)",
          "value": 0.807
        },
        {
          "type": "R(pim)",
          "value": 0.181
        },
        {
          "type": "Completeness",
          "value": 91.000
        },
        {
          "type": "Redundancy",
          "value": 17.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.936
        }
      ]
    },
    {
      "resolution_limits": [2.300,2.240],
      "number_observations_unique": 5928,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.585
        },
        {
          "type": "R(meas)",
          "value": 0.600
        },
        {
          "type": "R(pim)",
          "value": 0.134
        },
        {
          "type": "Completeness",
          "value": 92.100
        },
        {
          "type": "Redundancy",
          "value": 17.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.958
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.300],
      "number_observations_unique": 5946,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.459
        },
        {
          "type": "R(meas)",
          "value": 0.471
        },
        {
          "type": "R(pim)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 93.500
        },
        {
          "type": "Redundancy",
          "value": 16.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.370],
      "number_observations_unique": 6117,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.360
        },
        {
          "type": "R(meas)",
          "value": 0.370
        },
        {
          "type": "R(pim)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 16.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.440],
      "number_observations_unique": 6225,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.274
        },
        {
          "type": "R(meas)",
          "value": 0.282
        },
        {
          "type": "R(pim)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 15.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.530],
      "number_observations_unique": 6310,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.215
        },
        {
          "type": "R(meas)",
          "value": 0.222
        },
        {
          "type": "R(pim)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 14.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.750,2.630],
      "number_observations_unique": 6338,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.164
        },
        {
          "type": "R(meas)",
          "value": 0.169
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 15.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.750],
      "number_observations_unique": 6461,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "R(meas)",
          "value": 0.127
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 16.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.900],
      "number_observations_unique": 6477,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "R(meas)",
          "value": 0.098
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.080],
      "number_observations_unique": 6507,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.320],
      "number_observations_unique": 6518,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 19.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.180,3.650],
      "number_observations_unique": 6549,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "R(pim)",
          "value": 0.012
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 22.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.260,4.180],
      "number_observations_unique": 6653,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "R(pim)",
          "value": 0.010
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 20.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [40.000,5.260],
      "number_observations_unique": 7012,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.028
        },
        {
          "type": "R(pim)",
          "value": 0.006
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 20.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	40.000	40.000	2.010
High resolution limit [Å]	1.940	5.260	1.970
R(merge)	0.0890	0.0280	2.4110
R(meas)	0.0920	0.0280	2.4750
R(pim)	0.0210	0.0060	0.5470
CC(1/2)	-	0.999	0.640
Completeness [%]	95.5	99.9	90.9
Multiplicity	17.6	20.8	17.8

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
40.000	-	5.260	0.0280	0.0280	0.0060	0.999	99.9	20.8
5.260	-	4.180	0.0450	0.0460	0.0100	0.999	99.8	20.6
4.180	-	3.650	0.0540	0.0550	0.0120	0.999	100.0	22.0
3.650	-	3.320	0.0620	0.0640	0.0140	0.999	99.7	19.1
3.320	-	3.080	0.0750	0.0770	0.0170	0.998	100.0	18.5
3.080	-	2.900	0.0950	0.0980	0.0220	0.997	100.0	17.8
2.900	-	2.750	0.1240	0.1270	0.0290	0.996	99.9	16.9
2.750	-	2.630	0.1640	0.1690	0.0390	0.994	98.7	15.8
2.630	-	2.530	0.2150	0.2220	0.0530	0.991	98.0	14.7
2.530	-	2.440	0.2740	0.2820	0.0650	0.988	96.8	15.6
2.440	-	2.370	0.3600	0.3700	0.0840	0.984	95.6	16.2
2.370	-	2.300	0.4590	0.4710	0.1060	0.975	93.5	16.8
2.300	-	2.240	0.5850	0.6000	0.1340	0.958	92.1	17.1
2.240	-	2.180	0.7850	0.8070	0.1810	0.936	91.0	17.2
2.180	-	2.140	0.9690	0.9990	0.2400	0.873	90.5	15.4
2.140	-	2.090	1.1840	1.2180	0.2790	0.852	90.2	16.8
2.090	-	2.050	1.4970	1.5390	0.3470	0.807	90.3	17.2
2.050	-	2.010	1.9250	1.9770	0.4410	0.718	90.6	17.6
2.010	-	1.970	2.4110	2.4750	0.5470	0.640	90.9	17.8
1.970	-	1.940	2.9230	3.0000	0.6600	0.486	91.1	17.9