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

Data quality metrics extracted from 6wvg.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": "d94cb7788fa74b70b3cd9b92eaa68a66",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 49.31,
    "b": 209.77,
    "c": 73.28,
    "alpha": 90.00,
    "beta": 100.29,
    "gamma": 90.00
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.900],
    "number_observations": 84126,
    "number_observations_unique": 30225,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.128
      },
      {
        "type": "R(meas)",
        "value": 0.158
      },
      {
        "type": "R(pim)",
        "value": 0.090
      },
      {
        "type": "I/SigI",
        "value": 6.700
      },
      {
        "type": "Completeness",
        "value": 93.300
      },
      {
        "type": "Redundancy",
        "value": 2.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.950,2.900],
      "number_observations_unique": 1548,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.738
        },
        {
          "type": "R(meas)",
          "value": 0.912
        },
        {
          "type": "R(pim)",
          "value": 0.528
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.722
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.950],
      "number_observations_unique": 1570,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.650
        },
        {
          "type": "R(meas)",
          "value": 0.799
        },
        {
          "type": "R(pim)",
          "value": 0.459
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.784
        }
      ]
    },
    {
      "resolution_limits": [3.060,3.000],
      "number_observations_unique": 1564,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.614
        },
        {
          "type": "R(meas)",
          "value": 0.750
        },
        {
          "type": "R(pim)",
          "value": 0.427
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.807
        }
      ]
    },
    {
      "resolution_limits": [3.120,3.060],
      "number_observations_unique": 1573,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.485
        },
        {
          "type": "R(meas)",
          "value": 0.594
        },
        {
          "type": "R(pim)",
          "value": 0.339
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.907
        }
      ]
    },
    {
      "resolution_limits": [3.190,3.120],
      "number_observations_unique": 1558,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.493
        },
        {
          "type": "R(meas)",
          "value": 0.605
        },
        {
          "type": "R(pim)",
          "value": 0.346
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.836
        }
      ]
    },
    {
      "resolution_limits": [3.270,3.190],
      "number_observations_unique": 1580,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.383
        },
        {
          "type": "R(meas)",
          "value": 0.471
        },
        {
          "type": "R(pim)",
          "value": 0.269
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 2.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.912
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.270],
      "number_observations_unique": 1525,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.365
        },
        {
          "type": "R(meas)",
          "value": 0.452
        },
        {
          "type": "R(pim)",
          "value": 0.263
        },
        {
          "type": "Completeness",
          "value": 94.600
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.883
        }
      ]
    },
    {
      "resolution_limits": [3.440,3.350],
      "number_observations_unique": 1449,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.270
        },
        {
          "type": "R(meas)",
          "value": 0.340
        },
        {
          "type": "R(pim)",
          "value": 0.204
        },
        {
          "type": "Completeness",
          "value": 90.600
        },
        {
          "type": "Redundancy",
          "value": 2.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.922
        }
      ]
    },
    {
      "resolution_limits": [3.540,3.440],
      "number_observations_unique": 1542,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.274
        },
        {
          "type": "R(meas)",
          "value": 0.339
        },
        {
          "type": "R(pim)",
          "value": 0.197
        },
        {
          "type": "Completeness",
          "value": 93.700
        },
        {
          "type": "Redundancy",
          "value": 2.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.915
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.540],
      "number_observations_unique": 1569,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.231
        },
        {
          "type": "R(meas)",
          "value": 0.282
        },
        {
          "type": "R(pim)",
          "value": 0.160
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 2.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.948
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.650],
      "number_observations_unique": 1575,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "R(meas)",
          "value": 0.234
        },
        {
          "type": "R(pim)",
          "value": 0.130
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [3.940,3.780],
      "number_observations_unique": 1565,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.167
        },
        {
          "type": "R(meas)",
          "value": 0.204
        },
        {
          "type": "R(pim)",
          "value": 0.115
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 2.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [4.110,3.940],
      "number_observations_unique": 1575,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "R(meas)",
          "value": 0.177
        },
        {
          "type": "R(pim)",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 2.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [4.330,4.110],
      "number_observations_unique": 1548,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "R(meas)",
          "value": 0.128
        },
        {
          "type": "R(pim)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [4.600,4.330],
      "number_observations_unique": 828,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "R(meas)",
          "value": 0.122
        },
        {
          "type": "R(pim)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 51.100
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [4.960,4.600],
      "number_observations_unique": 1516,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "R(pim)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 92.400
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [5.460,4.960],
      "number_observations_unique": 1501,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "R(pim)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 93.300
        },
        {
          "type": "Redundancy",
          "value": 2.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [6.240,5.460],
      "number_observations_unique": 1590,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "R(pim)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [7.860,6.240],
      "number_observations_unique": 1541,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "R(pim)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.860],
      "number_observations_unique": 1508,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "Completeness",
          "value": 90.500
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	3.000
High resolution limit [Å]	2.900	7.860	2.950
R(merge)	0.1280	0.0270	0.6500
R(meas)	0.1580	0.0330	0.7990
R(pim)	0.0900	0.0190	0.4590
CC(1/2)	-	0.998	0.784
Completeness [%]	93.3	90.5	97.8
Multiplicity	2.8	2.8	2.8

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	7.860	0.0270	0.0330	0.0190	0.998	90.5	2.8
7.860	-	6.240	0.0560	0.0670	0.0380	0.995	95.7	3.0
6.240	-	5.460	0.0780	0.0950	0.0530	0.991	96.5	3.1
5.460	-	4.960	0.0650	0.0800	0.0470	0.994	93.3	2.7
4.960	-	4.600	0.0680	0.0840	0.0480	0.993	92.4	2.6
4.600	-	4.330	0.0970	0.1220	0.0740	0.984	51.1	2.1
4.330	-	4.110	0.1050	0.1280	0.0720	0.987	96.3	2.8
4.110	-	3.940	0.1450	0.1770	0.1000	0.981	96.4	2.9
3.940	-	3.780	0.1670	0.2040	0.1150	0.967	97.5	2.9
3.780	-	3.650	0.1930	0.2340	0.1300	0.969	97.9	3.0
3.650	-	3.540	0.2310	0.2820	0.1600	0.948	97.2	2.9
3.540	-	3.440	0.2740	0.3390	0.1970	0.915	93.7	2.7
3.440	-	3.350	0.2700	0.3400	0.2040	0.922	90.6	2.5
3.350	-	3.270	0.3650	0.4520	0.2630	0.883	94.6	2.6
3.270	-	3.190	0.3830	0.4710	0.2690	0.912	97.3	2.7
3.190	-	3.120	0.4930	0.6050	0.3460	0.836	97.2	2.8
3.120	-	3.060	0.4850	0.5940	0.3390	0.907	96.7	2.8
3.060	-	3.000	0.6140	0.7500	0.4270	0.807	97.0	2.8
3.000	-	2.950	0.6500	0.7990	0.4590	0.784	97.8	2.8
2.950	-	2.900	0.7380	0.9120	0.5280	0.722	97.2	2.8