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

Data quality metrics extracted from 6wvi.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": "be1a4b19b5933f0f166bf9995bea1297",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 153.639,
    "b": 49.064,
    "c": 84.326,
    "alpha": 90.00,
    "beta": 112.73,
    "gamma": 90.00
  },
  "wavelengths": [0.97910],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.3970],
    "number_observations_unique": 22666,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.118
      },
      {
        "type": "R(meas)",
        "value": 0.136
      },
      {
        "type": "R(pim)",
        "value": 0.067
      },
      {
        "type": "I/SigI",
        "value": 8.600
      },
      {
        "type": "Completeness",
        "value": 99.000
      },
      {
        "type": "Redundancy",
        "value": 4.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.440,2.400],
      "number_observations_unique": 1154,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.392
        },
        {
          "type": "R(meas)",
          "value": 1.616
        },
        {
          "type": "R(pim)",
          "value": 0.804
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.348
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.440],
      "number_observations_unique": 1118,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.239
        },
        {
          "type": "R(meas)",
          "value": 1.442
        },
        {
          "type": "R(pim)",
          "value": 0.722
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.437
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.490],
      "number_observations_unique": 1105,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.158
        },
        {
          "type": "R(meas)",
          "value": 1.351
        },
        {
          "type": "R(pim)",
          "value": 0.682
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.399
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.530],
      "number_observations_unique": 1141,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.008
        },
        {
          "type": "R(meas)",
          "value": 1.181
        },
        {
          "type": "R(pim)",
          "value": 0.600
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.513
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.590],
      "number_observations_unique": 1110,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.942
        },
        {
          "type": "R(meas)",
          "value": 1.082
        },
        {
          "type": "R(pim)",
          "value": 0.520
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.559
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.640],
      "number_observations_unique": 1129,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.752
        },
        {
          "type": "R(meas)",
          "value": 0.863
        },
        {
          "type": "R(pim)",
          "value": 0.414
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.659
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.700],
      "number_observations_unique": 1121,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.581
        },
        {
          "type": "R(meas)",
          "value": 0.668
        },
        {
          "type": "R(pim)",
          "value": 0.324
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.764
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.770],
      "number_observations_unique": 1119,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.527
        },
        {
          "type": "R(meas)",
          "value": 0.605
        },
        {
          "type": "R(pim)",
          "value": 0.292
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.814
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.850],
      "number_observations_unique": 1148,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.484
        },
        {
          "type": "R(meas)",
          "value": 0.556
        },
        {
          "type": "R(pim)",
          "value": 0.268
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.830
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.930],
      "number_observations_unique": 1136,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.334
        },
        {
          "type": "R(meas)",
          "value": 0.386
        },
        {
          "type": "R(pim)",
          "value": 0.189
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.903
        }
      ]
    },
    {
      "resolution_limits": [3.130,3.020],
      "number_observations_unique": 1100,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.253
        },
        {
          "type": "R(meas)",
          "value": 0.295
        },
        {
          "type": "R(pim)",
          "value": 0.149
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.943
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.130],
      "number_observations_unique": 1136,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "R(meas)",
          "value": 0.235
        },
        {
          "type": "R(pim)",
          "value": 0.115
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.953
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.260],
      "number_observations_unique": 1130,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "R(meas)",
          "value": 0.177
        },
        {
          "type": "R(pim)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.410],
      "number_observations_unique": 1139,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "R(meas)",
          "value": 0.139
        },
        {
          "type": "R(pim)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [3.810,3.580],
      "number_observations_unique": 1148,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(meas)",
          "value": 0.113
        },
        {
          "type": "R(pim)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.810],
      "number_observations_unique": 1129,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "R(meas)",
          "value": 0.094
        },
        {
          "type": "R(pim)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [4.520,4.100],
      "number_observations_unique": 1129,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [5.170,4.520],
      "number_observations_unique": 1147,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [6.510,5.170],
      "number_observations_unique": 1149,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.510],
      "number_observations_unique": 1178,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.490
High resolution limit [Å]	2.397	6.510	2.440
R(merge)	0.1180	0.0400	1.2390
R(meas)	0.1360	0.0460	1.4420
R(pim)	0.0670	0.0230	0.7220
CC(1/2)	-	0.997	0.437
Completeness [%]	99.0	96.6	99.3
Multiplicity	4.0	3.9	3.8

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	6.510	0.0400	0.0460	0.0230	0.997	96.6	3.9
6.510	-	5.170	0.0470	0.0540	0.0260	0.997	98.4	3.8
5.170	-	4.520	0.0520	0.0590	0.0280	0.996	99.0	4.2
4.520	-	4.100	0.0610	0.0700	0.0330	0.994	98.9	4.0
4.100	-	3.810	0.0810	0.0940	0.0470	0.991	98.0	3.8
3.810	-	3.580	0.0980	0.1130	0.0550	0.985	99.5	4.1
3.580	-	3.410	0.1210	0.1390	0.0670	0.980	99.7	4.3
3.410	-	3.260	0.1540	0.1770	0.0860	0.967	99.7	4.3
3.260	-	3.130	0.2030	0.2350	0.1150	0.953	99.2	4.1
3.130	-	3.020	0.2530	0.2950	0.1490	0.943	97.5	3.8
3.020	-	2.930	0.3340	0.3860	0.1890	0.903	99.5	4.1
2.930	-	2.850	0.4840	0.5560	0.2680	0.830	99.3	4.2
2.850	-	2.770	0.5270	0.6050	0.2920	0.814	99.7	4.2
2.770	-	2.700	0.5810	0.6680	0.3240	0.764	99.4	4.2
2.700	-	2.640	0.7520	0.8630	0.4140	0.659	99.6	4.2
2.640	-	2.590	0.9420	1.0820	0.5200	0.559	99.5	4.2
2.590	-	2.530	1.0080	1.1810	0.6000	0.513	98.4	3.6
2.530	-	2.490	1.1580	1.3510	0.6820	0.399	98.4	3.8
2.490	-	2.440	1.2390	1.4420	0.7220	0.437	99.3	3.8
2.440	-	2.400	1.3920	1.6160	0.8040	0.348	99.5	3.8