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

Data quality metrics extracted from 6uap.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": "0fc5242fc374812810f5836253405eaa",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 134.777,
    "b": 157.877,
    "c": 166.690,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97880],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.000,2.745],
    "number_observations_unique": 93179,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.165
      },
      {
        "type": "R(meas)",
        "value": 0.181
      },
      {
        "type": "R(pim)",
        "value": 0.072
      },
      {
        "type": "I/SigI",
        "value": 5.100
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 6.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.800,2.745],
      "number_observations_unique": 4538,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.120
        },
        {
          "type": "R(meas)",
          "value": 1.230
        },
        {
          "type": "R(pim)",
          "value": 0.500
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.651
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.800],
      "number_observations_unique": 4590,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.064
        },
        {
          "type": "R(meas)",
          "value": 1.167
        },
        {
          "type": "R(pim)",
          "value": 0.472
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.685
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.850],
      "number_observations_unique": 4602,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.912
        },
        {
          "type": "R(meas)",
          "value": 1.000
        },
        {
          "type": "R(pim)",
          "value": 0.404
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.714
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.900],
      "number_observations_unique": 4609,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.841
        },
        {
          "type": "R(meas)",
          "value": 0.922
        },
        {
          "type": "R(pim)",
          "value": 0.372
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.753
        }
      ]
    },
    {
      "resolution_limits": [3.030,2.960],
      "number_observations_unique": 4627,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.703
        },
        {
          "type": "R(meas)",
          "value": 0.771
        },
        {
          "type": "R(pim)",
          "value": 0.311
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.815
        }
      ]
    },
    {
      "resolution_limits": [3.100,3.030],
      "number_observations_unique": 4580,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.592
        },
        {
          "type": "R(meas)",
          "value": 0.648
        },
        {
          "type": "R(pim)",
          "value": 0.261
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.850
        }
      ]
    },
    {
      "resolution_limits": [3.170,3.100],
      "number_observations_unique": 4620,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.497
        },
        {
          "type": "R(meas)",
          "value": 0.545
        },
        {
          "type": "R(pim)",
          "value": 0.220
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.889
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.170],
      "number_observations_unique": 4624,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.400
        },
        {
          "type": "R(meas)",
          "value": 0.438
        },
        {
          "type": "R(pim)",
          "value": 0.176
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.916
        }
      ]
    },
    {
      "resolution_limits": [3.360,3.260],
      "number_observations_unique": 4645,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.325
        },
        {
          "type": "R(meas)",
          "value": 0.356
        },
        {
          "type": "R(pim)",
          "value": 0.142
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.945
        }
      ]
    },
    {
      "resolution_limits": [3.460,3.360],
      "number_observations_unique": 4648,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.266
        },
        {
          "type": "R(meas)",
          "value": 0.291
        },
        {
          "type": "R(pim)",
          "value": 0.116
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.460],
      "number_observations_unique": 4631,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.223
        },
        {
          "type": "R(meas)",
          "value": 0.244
        },
        {
          "type": "R(pim)",
          "value": 0.097
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.590],
      "number_observations_unique": 4651,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.177
        },
        {
          "type": "R(meas)",
          "value": 0.193
        },
        {
          "type": "R(pim)",
          "value": 0.076
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [3.900,3.730],
      "number_observations_unique": 4675,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "R(meas)",
          "value": 0.163
        },
        {
          "type": "R(pim)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [4.110,3.900],
      "number_observations_unique": 4664,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "R(meas)",
          "value": 0.136
        },
        {
          "type": "R(pim)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [4.360,4.110],
      "number_observations_unique": 4675,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "R(meas)",
          "value": 0.116
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [4.700,4.360],
      "number_observations_unique": 4680,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.099
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [5.170,4.700],
      "number_observations_unique": 4702,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "R(meas)",
          "value": 0.097
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [5.910,5.170],
      "number_observations_unique": 4741,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "R(meas)",
          "value": 0.106
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [7.430,5.910],
      "number_observations_unique": 4767,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [30.000,7.430],
      "number_observations_unique": 4910,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	30.000	30.000	2.850
High resolution limit [Å]	2.745	7.430	2.800
R(merge)	0.1650	0.0360	1.0640
R(meas)	0.1810	0.0390	1.1670
R(pim)	0.0720	0.0160	0.4720
CC(1/2)	-	0.999	0.685
Completeness [%]	99.7	98.9	99.3
Multiplicity	6.0	5.8	5.8

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
30.000	-	7.430	0.0360	0.0390	0.0160	0.999	98.9	5.8
7.430	-	5.910	0.0660	0.0730	0.0290	0.997	99.5	5.9
5.910	-	5.170	0.0970	0.1060	0.0430	0.994	99.8	5.9
5.170	-	4.700	0.0890	0.0970	0.0390	0.995	100.0	6.0
4.700	-	4.360	0.0910	0.0990	0.0390	0.994	100.0	6.1
4.360	-	4.110	0.1070	0.1160	0.0460	0.992	100.0	6.1
4.110	-	3.900	0.1240	0.1360	0.0540	0.992	100.0	6.1
3.900	-	3.730	0.1490	0.1630	0.0640	0.988	100.0	6.2
3.730	-	3.590	0.1770	0.1930	0.0760	0.985	100.0	6.1
3.590	-	3.460	0.2230	0.2440	0.0970	0.972	100.0	6.1
3.460	-	3.360	0.2660	0.2910	0.1160	0.964	100.0	6.1
3.360	-	3.260	0.3250	0.3560	0.1420	0.945	100.0	6.0
3.260	-	3.170	0.4000	0.4380	0.1760	0.916	100.0	6.0
3.170	-	3.100	0.4970	0.5450	0.2200	0.889	99.8	5.9
3.100	-	3.030	0.5920	0.6480	0.2610	0.850	99.6	5.9
3.030	-	2.960	0.7030	0.7710	0.3110	0.815	99.5	5.8
2.960	-	2.900	0.8410	0.9220	0.3720	0.753	99.7	5.8
2.900	-	2.850	0.9120	1.0000	0.4040	0.714	99.5	5.8
2.850	-	2.800	1.0640	1.1670	0.4720	0.685	99.3	5.8
2.800	-	2.745	1.1200	1.2300	0.5000	0.651	99.4	5.7