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

Data quality metrics extracted from 6mr8.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": "fe2a0e404793caf11a8ee35666f4d733",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 55.015,
    "b": 80.282,
    "c": 55.564,
    "alpha": 90.00,
    "beta": 110.46,
    "gamma": 90.00
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [25.000,1.897],
    "number_observations_unique": 65523,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.076
      },
      {
        "type": "R(meas)",
        "value": 0.085
      },
      {
        "type": "R(pim)",
        "value": 0.039
      },
      {
        "type": "I/SigI",
        "value": 10.000
      },
      {
        "type": "Completeness",
        "value": 98.800
      },
      {
        "type": "Redundancy",
        "value": 4.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.930,1.900],
      "number_observations_unique": 1665,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.831
        },
        {
          "type": "R(meas)",
          "value": 0.771
        },
        {
          "type": "R(pim)",
          "value": 0.605
        },
        {
          "type": "Completeness",
          "value": 94.600
        },
        {
          "type": "Redundancy",
          "value": 2.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.662
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.930],
      "number_observations_unique": 1702,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.627
        },
        {
          "type": "R(meas)",
          "value": 0.519
        },
        {
          "type": "R(pim)",
          "value": 0.438
        },
        {
          "type": "Completeness",
          "value": 94.900
        },
        {
          "type": "Redundancy",
          "value": 2.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.691
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.970],
      "number_observations_unique": 1683,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.429
        },
        {
          "type": "R(meas)",
          "value": 0.419
        },
        {
          "type": "R(pim)",
          "value": 0.285
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 2.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.817
        }
      ]
    },
    {
      "resolution_limits": [2.050,2.010],
      "number_observations_unique": 1749,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.352
        },
        {
          "type": "R(meas)",
          "value": 0.312
        },
        {
          "type": "R(pim)",
          "value": 0.223
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.845
        }
      ]
    },
    {
      "resolution_limits": [2.090,2.050],
      "number_observations_unique": 1718,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.266
        },
        {
          "type": "R(meas)",
          "value": 0.291
        },
        {
          "type": "R(pim)",
          "value": 0.160
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.902
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.090],
      "number_observations_unique": 1738,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.250
        },
        {
          "type": "R(meas)",
          "value": 0.246
        },
        {
          "type": "R(pim)",
          "value": 0.145
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.924
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.140],
      "number_observations_unique": 1755,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.215
        },
        {
          "type": "R(meas)",
          "value": 0.238
        },
        {
          "type": "R(pim)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.190],
      "number_observations_unique": 1788,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.210
        },
        {
          "type": "R(meas)",
          "value": 0.196
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.965
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.250],
      "number_observations_unique": 1807,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.174
        },
        {
          "type": "R(meas)",
          "value": 0.175
        },
        {
          "type": "R(pim)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.320],
      "number_observations_unique": 1780,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "R(meas)",
          "value": 0.160
        },
        {
          "type": "R(pim)",
          "value": 0.079
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.390],
      "number_observations_unique": 1748,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "R(meas)",
          "value": 0.137
        },
        {
          "type": "R(pim)",
          "value": 0.071
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.480],
      "number_observations_unique": 1810,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "R(meas)",
          "value": 0.120
        },
        {
          "type": "R(pim)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.580],
      "number_observations_unique": 1791,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "R(meas)",
          "value": 0.107
        },
        {
          "type": "R(pim)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.700],
      "number_observations_unique": 1780,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "R(meas)",
          "value": 0.094
        },
        {
          "type": "R(pim)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.010,2.840],
      "number_observations_unique": 1778,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.010],
      "number_observations_unique": 1817,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.570,3.250],
      "number_observations_unique": 1771,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [4.090,3.570],
      "number_observations_unique": 1799,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [5.140,4.090],
      "number_observations_unique": 1817,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [25.000,5.140],
      "number_observations_unique": 1842,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	25.000	25.000	1.970
High resolution limit [Å]	1.897	5.140	1.930
R(merge)	0.0760	0.0620	0.6270
R(meas)	0.0850	-	0.5190
R(pim)	0.0390	0.0330	0.4380
CC(1/2)	-	0.991	0.691
Completeness [%]	98.8	99.9	94.9
Multiplicity	4.3	4.5	2.7

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
25.000	-	5.140	0.0620	-	0.0330	0.991	99.9	4.5
5.140	-	4.090	0.0580	0.0700	0.0290	0.993	99.9	4.8
4.090	-	3.570	0.0590	0.0650	0.0300	0.994	99.9	4.9
3.570	-	3.250	0.0560	0.0660	0.0280	0.995	100.0	5.0
3.250	-	3.010	0.0630	0.0630	0.0320	0.996	100.0	5.0
3.010	-	2.840	0.0840	0.0710	0.0420	0.995	100.0	4.9
2.840	-	2.700	0.0960	0.0940	0.0480	0.993	99.9	4.9
2.700	-	2.580	0.1070	0.1070	0.0530	0.991	100.0	5.0
2.580	-	2.480	0.1220	0.1200	0.0610	0.990	100.0	5.0
2.480	-	2.390	0.1430	0.1370	0.0710	0.987	100.0	5.0
2.390	-	2.320	0.1560	0.1600	0.0790	0.983	100.0	4.8
2.320	-	2.250	0.1740	0.1750	0.0890	0.976	100.0	4.7
2.250	-	2.190	0.2100	0.1960	0.1090	0.965	99.8	4.6
2.190	-	2.140	0.2150	0.2380	0.1180	0.949	98.8	4.1
2.140	-	2.090	0.2500	0.2460	0.1450	0.924	98.0	3.7
2.090	-	2.050	0.2660	0.2910	0.1600	0.902	97.5	3.5
2.050	-	2.010	0.3520	0.3120	0.2230	0.845	96.7	3.2
2.010	-	1.970	0.4290	0.4190	0.2850	0.817	95.7	2.9
1.970	-	1.930	0.6270	0.5190	0.4380	0.691	94.9	2.7
1.930	-	1.900	0.8310	0.7710	0.6050	0.662	94.6	2.5