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

Data quality metrics extracted from 5xv4.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": "661d95377cd8242ef7379295ec6160c7",
  "space_group_name": "P 1 2 1",
  "unit_cell": {
    "a": 101.287,
    "b": 125.356,
    "c": 174.618,
    "alpha": 90.00,
    "beta": 95.69,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.950],
    "number_observations": 317835,
    "number_observations_unique": 89076,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.089
      },
      {
        "type": "R(meas)",
        "value": 0.104
      },
      {
        "type": "R(pim)",
        "value": 0.054
      },
      {
        "type": "I/SigI",
        "value": 5.600
      },
      {
        "type": "Completeness",
        "value": 97.600
      },
      {
        "type": "Redundancy",
        "value": 3.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.000,2.950],
      "number_observations_unique": 4283,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.579
        },
        {
          "type": "R(meas)",
          "value": 0.682
        },
        {
          "type": "R(pim)",
          "value": 0.355
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.956
        }
      ]
    },
    {
      "resolution_limits": [3.060,3.000],
      "number_observations_unique": 4299,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.504
        },
        {
          "type": "R(meas)",
          "value": 0.589
        },
        {
          "type": "R(pim)",
          "value": 0.300
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [3.110,3.060],
      "number_observations_unique": 4341,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.430
        },
        {
          "type": "R(meas)",
          "value": 0.503
        },
        {
          "type": "R(pim)",
          "value": 0.257
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [3.180,3.110],
      "number_observations_unique": 4297,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.366
        },
        {
          "type": "R(meas)",
          "value": 0.428
        },
        {
          "type": "R(pim)",
          "value": 0.218
        },
        {
          "type": "Completeness",
          "value": 95.000
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.180],
      "number_observations_unique": 4384,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.296
        },
        {
          "type": "R(meas)",
          "value": 0.347
        },
        {
          "type": "R(pim)",
          "value": 0.178
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.250],
      "number_observations_unique": 4355,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.227
        },
        {
          "type": "R(meas)",
          "value": 0.266
        },
        {
          "type": "R(pim)",
          "value": 0.136
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.320],
      "number_observations_unique": 4407,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.204
        },
        {
          "type": "R(meas)",
          "value": 0.240
        },
        {
          "type": "R(pim)",
          "value": 0.124
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.410],
      "number_observations_unique": 4434,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.185
        },
        {
          "type": "R(meas)",
          "value": 0.218
        },
        {
          "type": "R(pim)",
          "value": 0.112
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.500],
      "number_observations_unique": 4387,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "R(meas)",
          "value": 0.174
        },
        {
          "type": "R(pim)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.720,3.600],
      "number_observations_unique": 4439,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "R(meas)",
          "value": 0.145
        },
        {
          "type": "R(pim)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.850,3.720],
      "number_observations_unique": 4432,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "R(meas)",
          "value": 0.133
        },
        {
          "type": "R(pim)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.850],
      "number_observations_unique": 4430,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "R(meas)",
          "value": 0.119
        },
        {
          "type": "R(pim)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.190,4.000],
      "number_observations_unique": 4547,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "R(pim)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [4.410,4.190],
      "number_observations_unique": 4514,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "R(meas)",
          "value": 0.094
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [4.680,4.410],
      "number_observations_unique": 4569,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.089
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [5.040,4.680],
      "number_observations_unique": 4562,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [5.550,5.040],
      "number_observations_unique": 4570,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "R(pim)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [6.350,5.550],
      "number_observations_unique": 4566,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.087
        },
        {
          "type": "R(pim)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [8.000,6.350],
      "number_observations_unique": 4611,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "R(pim)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [50.000,8.000],
      "number_observations_unique": 4649,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "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	3.060
High resolution limit [Å]	2.950	8.000	3.000
R(merge)	0.0890	0.0480	0.5040
R(meas)	0.1040	0.0560	0.5890
R(pim)	0.0540	0.0280	0.3000
CC(1/2)	-	0.997	0.967
Completeness [%]	97.6	98.9	94.4
Multiplicity	3.6	3.8	3.6

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	8.000	0.0480	0.0560	0.0280	0.997	98.9	3.8
8.000	-	6.350	0.0600	0.0710	0.0380	0.996	99.8	3.4
6.350	-	5.550	0.0750	0.0870	0.0450	0.995	99.8	3.8
5.550	-	5.040	0.0680	0.0790	0.0410	0.996	99.7	3.9
5.040	-	4.680	0.0740	0.0860	0.0440	0.995	99.8	3.9
4.680	-	4.410	0.0760	0.0890	0.0460	0.996	99.8	3.8
4.410	-	4.190	0.0790	0.0940	0.0500	0.995	99.2	3.4
4.190	-	4.000	0.0860	0.1030	0.0550	0.995	99.0	3.4
4.000	-	3.850	0.0990	0.1190	0.0650	0.994	97.7	3.2
3.850	-	3.720	0.1130	0.1330	0.0700	0.993	97.9	3.4
3.720	-	3.600	0.1230	0.1450	0.0750	0.994	97.1	3.5
3.600	-	3.500	0.1480	0.1740	0.0890	0.992	97.0	3.5
3.500	-	3.410	0.1850	0.2180	0.1120	0.988	96.8	3.5
3.410	-	3.320	0.2040	0.2400	0.1240	0.990	96.5	3.5
3.320	-	3.250	0.2270	0.2660	0.1360	0.988	96.3	3.5
3.250	-	3.180	0.2960	0.3470	0.1780	0.984	96.2	3.5
3.180	-	3.110	0.3660	0.4280	0.2180	0.976	95.0	3.6
3.110	-	3.060	0.4300	0.5030	0.2570	0.975	95.6	3.6
3.060	-	3.000	0.5040	0.5890	0.3000	0.967	94.4	3.6
3.000	-	2.950	0.5790	0.6820	0.3550	0.956	94.4	3.4