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

Data quality metrics extracted from 6ck5.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": "669790b6e76296d09440701cab02bc36",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 33.977,
    "b": 89.575,
    "c": 136.367,
    "alpha": 90.0,
    "beta": 96.9,
    "gamma": 90.0
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.000,2.500],
    "number_observations": 100854,
    "number_observations_unique": 27959,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.100
      },
      {
        "type": "R(meas)",
        "value": 0.118
      },
      {
        "type": "R(pim)",
        "value": 0.061
      },
      {
        "type": "I/SigI",
        "value": 9.300
      },
      {
        "type": "Completeness",
        "value": 98.200
      },
      {
        "type": "Redundancy",
        "value": 3.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.540,2.500],
      "number_observations_unique": 1405,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.068
        },
        {
          "type": "R(meas)",
          "value": 1.246
        },
        {
          "type": "R(pim)",
          "value": 0.633
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.176
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.540],
      "number_observations_unique": 1434,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.959
        },
        {
          "type": "R(meas)",
          "value": 1.123
        },
        {
          "type": "R(pim)",
          "value": 0.575
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.267
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.590],
      "number_observations_unique": 1409,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.933
        },
        {
          "type": "R(meas)",
          "value": 1.098
        },
        {
          "type": "R(pim)",
          "value": 0.570
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.176
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.640],
      "number_observations_unique": 1349,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.900
        },
        {
          "type": "R(meas)",
          "value": 1.059
        },
        {
          "type": "R(pim)",
          "value": 0.549
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.270
        }
      ]
    },
    {
      "resolution_limits": [2.750,2.690],
      "number_observations_unique": 1380,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.912
        },
        {
          "type": "R(meas)",
          "value": 1.078
        },
        {
          "type": "R(pim)",
          "value": 0.563
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.144
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.750],
      "number_observations_unique": 1423,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.709
        },
        {
          "type": "R(meas)",
          "value": 0.840
        },
        {
          "type": "R(pim)",
          "value": 0.443
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.376
        }
      ]
    },
    {
      "resolution_limits": [2.890,2.820],
      "number_observations_unique": 1385,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.598
        },
        {
          "type": "R(meas)",
          "value": 0.716
        },
        {
          "type": "R(pim)",
          "value": 0.387
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.656
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.890],
      "number_observations_unique": 1344,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.387
        },
        {
          "type": "R(meas)",
          "value": 0.468
        },
        {
          "type": "R(pim)",
          "value": 0.257
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.875
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.960],
      "number_observations_unique": 1403,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.313
        },
        {
          "type": "R(meas)",
          "value": 0.369
        },
        {
          "type": "R(pim)",
          "value": 0.192
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.050],
      "number_observations_unique": 1424,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "R(meas)",
          "value": 0.243
        },
        {
          "type": "R(pim)",
          "value": 0.122
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.150],
      "number_observations_unique": 1376,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "R(meas)",
          "value": 0.180
        },
        {
          "type": "R(pim)",
          "value": 0.090
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.260],
      "number_observations_unique": 1442,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "R(meas)",
          "value": 0.159
        },
        {
          "type": "R(pim)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.390],
      "number_observations_unique": 1374,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "R(meas)",
          "value": 0.156
        },
        {
          "type": "R(pim)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.550],
      "number_observations_unique": 1420,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "R(meas)",
          "value": 0.140
        },
        {
          "type": "R(pim)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.970,3.730],
      "number_observations_unique": 1360,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.119
        },
        {
          "type": "R(pim)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [4.270,3.970],
      "number_observations_unique": 1425,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [4.700,4.270],
      "number_observations_unique": 1358,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.085
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [5.380,4.700],
      "number_observations_unique": 1408,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [6.780,5.380],
      "number_observations_unique": 1440,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [40.000,6.780],
      "number_observations_unique": 1400,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	40.000	40.000	2.590
High resolution limit [Å]	2.500	6.780	2.540
R(merge)	0.1000	0.0480	0.9590
R(meas)	0.1180	0.0570	1.1230
R(pim)	0.0610	0.0310	0.5750
CC(1/2)	-	0.998	0.267
Completeness [%]	98.2	95.6	99.3
Multiplicity	3.6	3.1	3.8

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
40.000	-	6.780	0.0480	0.0570	0.0310	0.998	95.6	3.1
6.780	-	5.380	0.0560	0.0650	0.0330	0.994	98.6	3.6
5.380	-	4.700	0.0630	0.0730	0.0360	0.993	99.0	3.9
4.700	-	4.270	0.0720	0.0850	0.0440	0.994	97.4	3.5
4.270	-	3.970	0.0800	0.0960	0.0510	0.995	96.2	3.2
3.970	-	3.730	0.1010	0.1190	0.0620	0.993	97.4	3.5
3.730	-	3.550	0.1190	0.1400	0.0720	0.992	98.7	3.7
3.550	-	3.390	0.1330	0.1560	0.0800	0.992	99.3	3.8
3.390	-	3.260	0.1370	0.1590	0.0810	0.994	99.0	3.8
3.260	-	3.150	0.1550	0.1800	0.0900	0.993	98.9	4.0
3.150	-	3.050	0.2090	0.2430	0.1220	0.989	99.2	4.0
3.050	-	2.960	0.3130	0.3690	0.1920	0.967	99.2	3.6
2.960	-	2.890	0.3870	0.4680	0.2570	0.875	96.2	3.1
2.890	-	2.820	0.5980	0.7160	0.3870	0.656	97.7	3.3
2.820	-	2.750	0.7090	0.8400	0.4430	0.376	98.3	3.5
2.750	-	2.690	0.9120	1.0780	0.5630	0.144	98.2	3.6
2.690	-	2.640	0.9000	1.0590	0.5490	0.270	98.6	3.7
2.640	-	2.590	0.9330	1.0980	0.5700	0.176	98.4	3.6
2.590	-	2.540	0.9590	1.1230	0.5750	0.267	99.3	3.8
2.540	-	2.500	1.0680	1.2460	0.6330	0.176	98.9	3.9