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

Data quality metrics extracted from 6jev.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": "48c988fa75cb49c82c1c5c6bd2c945e3",
  "space_group_name": "P 32",
  "unit_cell": {
    "a": 40.062,
    "b": 40.062,
    "c": 188.271,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.900],
    "number_observations": 89131,
    "number_observations_unique": 25998,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.176
      },
      {
        "type": "R(meas)",
        "value": 0.202
      },
      {
        "type": "R(pim)",
        "value": 0.098
      },
      {
        "type": "I/SigI",
        "value": 18.100
      },
      {
        "type": "Completeness",
        "value": 97.800
      },
      {
        "type": "Redundancy",
        "value": 3.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.930,1.900],
      "number_observations_unique": 1216,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.494
        },
        {
          "type": "R(meas)",
          "value": 0.611
        },
        {
          "type": "R(pim)",
          "value": 0.353
        },
        {
          "type": "Completeness",
          "value": 92.700
        },
        {
          "type": "Redundancy",
          "value": 2.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.128
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.930],
      "number_observations_unique": 1214,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.470
        },
        {
          "type": "R(meas)",
          "value": 0.580
        },
        {
          "type": "R(pim)",
          "value": 0.334
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.120
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.970],
      "number_observations_unique": 1323,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.448
        },
        {
          "type": "R(meas)",
          "value": 0.544
        },
        {
          "type": "R(pim)",
          "value": 0.303
        },
        {
          "type": "Completeness",
          "value": 95.000
        },
        {
          "type": "Redundancy",
          "value": 2.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.347
        }
      ]
    },
    {
      "resolution_limits": [2.050,2.010],
      "number_observations_unique": 1238,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.419
        },
        {
          "type": "R(meas)",
          "value": 0.506
        },
        {
          "type": "R(pim)",
          "value": 0.278
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.412
        }
      ]
    },
    {
      "resolution_limits": [2.090,2.050],
      "number_observations_unique": 1302,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.402
        },
        {
          "type": "R(meas)",
          "value": 0.485
        },
        {
          "type": "R(pim)",
          "value": 0.267
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.353
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.090],
      "number_observations_unique": 1261,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.360
        },
        {
          "type": "R(meas)",
          "value": 0.429
        },
        {
          "type": "R(pim)",
          "value": 0.229
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.623
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.140],
      "number_observations_unique": 1338,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.331
        },
        {
          "type": "R(meas)",
          "value": 0.393
        },
        {
          "type": "R(pim)",
          "value": 0.209
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.675
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.190],
      "number_observations_unique": 1321,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.309
        },
        {
          "type": "R(meas)",
          "value": 0.364
        },
        {
          "type": "R(pim)",
          "value": 0.189
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.806
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.250],
      "number_observations_unique": 1292,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.282
        },
        {
          "type": "R(meas)",
          "value": 0.331
        },
        {
          "type": "R(pim)",
          "value": 0.171
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.819
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.320],
      "number_observations_unique": 1315,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.267
        },
        {
          "type": "R(meas)",
          "value": 0.313
        },
        {
          "type": "R(pim)",
          "value": 0.161
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.839
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.390],
      "number_observations_unique": 1348,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.248
        },
        {
          "type": "R(meas)",
          "value": 0.291
        },
        {
          "type": "R(pim)",
          "value": 0.150
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.861
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.480],
      "number_observations_unique": 1282,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.234
        },
        {
          "type": "R(meas)",
          "value": 0.273
        },
        {
          "type": "R(pim)",
          "value": 0.138
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.895
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.580],
      "number_observations_unique": 1333,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.226
        },
        {
          "type": "R(meas)",
          "value": 0.262
        },
        {
          "type": "R(pim)",
          "value": 0.131
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.900
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.700],
      "number_observations_unique": 1314,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.208
        },
        {
          "type": "R(meas)",
          "value": 0.240
        },
        {
          "type": "R(pim)",
          "value": 0.119
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.930
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.840],
      "number_observations_unique": 1313,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "R(meas)",
          "value": 0.222
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.938
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.020],
      "number_observations_unique": 1302,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "R(meas)",
          "value": 0.212
        },
        {
          "type": "R(pim)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.945
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.250],
      "number_observations_unique": 1326,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.174
        },
        {
          "type": "R(meas)",
          "value": 0.197
        },
        {
          "type": "R(pim)",
          "value": 0.091
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.957
        }
      ]
    },
    {
      "resolution_limits": [4.090,3.580],
      "number_observations_unique": 1343,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.164
        },
        {
          "type": "R(meas)",
          "value": 0.185
        },
        {
          "type": "R(pim)",
          "value": 0.085
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.960
        }
      ]
    },
    {
      "resolution_limits": [5.160,4.090],
      "number_observations_unique": 1313,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "R(meas)",
          "value": 0.153
        },
        {
          "type": "R(pim)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.160],
      "number_observations_unique": 1304,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.125
        },
        {
          "type": "R(pim)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.900	5.160	1.930
R(merge)	0.1760	0.1110	0.4700
R(meas)	0.2020	0.1250	0.5800
R(pim)	0.0980	0.0580	0.3340
CC(1/2)	-	0.983	0.120
Completeness [%]	97.8	96.2	94.4
Multiplicity	3.4	4.4	2.6

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	5.160	0.1110	0.1250	0.0580	0.983	96.2	4.4
5.160	-	4.090	0.1360	0.1530	0.0700	0.974	99.6	4.3
4.090	-	3.580	0.1640	0.1850	0.0850	0.960	99.4	4.4
3.580	-	3.250	0.1740	0.1970	0.0910	0.957	99.3	4.3
3.250	-	3.020	0.1860	0.2120	0.1010	0.945	99.2	4.0
3.020	-	2.840	0.1930	0.2220	0.1090	0.938	99.0	3.8
2.840	-	2.700	0.2080	0.2400	0.1190	0.930	99.3	3.7
2.700	-	2.580	0.2260	0.2620	0.1310	0.900	99.2	3.6
2.580	-	2.480	0.2340	0.2730	0.1380	0.895	98.6	3.5
2.480	-	2.390	0.2480	0.2910	0.1500	0.861	99.0	3.3
2.390	-	2.320	0.2670	0.3130	0.1610	0.839	98.2	3.3
2.320	-	2.250	0.2820	0.3310	0.1710	0.819	98.4	3.3
2.250	-	2.190	0.3090	0.3640	0.1890	0.806	98.5	3.2
2.190	-	2.140	0.3310	0.3930	0.2090	0.675	98.5	3.1
2.140	-	2.090	0.3600	0.4290	0.2290	0.623	97.3	3.0
2.090	-	2.050	0.4020	0.4850	0.2670	0.353	97.3	2.8
2.050	-	2.010	0.4190	0.5060	0.2780	0.412	96.0	2.8
2.010	-	1.970	0.4480	0.5440	0.3030	0.347	95.0	2.7
1.970	-	1.930	0.4700	0.5800	0.3340	0.120	94.4	2.6
1.930	-	1.900	0.4940	0.6110	0.3530	0.128	92.7	2.5