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

Data quality metrics extracted from 7t0j.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": "d332986a1aac339dffc432f0ae4043dc",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 73.733,
    "b": 135.329,
    "c": 92.667,
    "alpha": 90.00,
    "beta": 94.35,
    "gamma": 90.00
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.000,2.150],
    "number_observations": 408414,
    "number_observations_unique": 98548,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.083
      },
      {
        "type": "R(meas)",
        "value": 0.096
      },
      {
        "type": "R(pim)",
        "value": 0.048
      },
      {
        "type": "I/SigI",
        "value": 9.700
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 4.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.190,2.150],
      "number_observations_unique": 4911,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.634
        },
        {
          "type": "R(meas)",
          "value": 0.733
        },
        {
          "type": "R(pim)",
          "value": 0.364
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.793
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.190],
      "number_observations_unique": 4934,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.583
        },
        {
          "type": "R(meas)",
          "value": 0.673
        },
        {
          "type": "R(pim)",
          "value": 0.333
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.823
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.230],
      "number_observations_unique": 4877,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.601
        },
        {
          "type": "R(meas)",
          "value": 0.699
        },
        {
          "type": "R(pim)",
          "value": 0.352
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.898
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.270],
      "number_observations_unique": 4934,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.530
        },
        {
          "type": "R(meas)",
          "value": 0.610
        },
        {
          "type": "R(pim)",
          "value": 0.301
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.844
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.320],
      "number_observations_unique": 4900,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.450
        },
        {
          "type": "R(meas)",
          "value": 0.518
        },
        {
          "type": "R(pim)",
          "value": 0.255
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.871
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.370],
      "number_observations_unique": 4899,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.386
        },
        {
          "type": "R(meas)",
          "value": 0.444
        },
        {
          "type": "R(pim)",
          "value": 0.217
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.902
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.420],
      "number_observations_unique": 4923,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.328
        },
        {
          "type": "R(meas)",
          "value": 0.377
        },
        {
          "type": "R(pim)",
          "value": 0.185
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.918
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.480],
      "number_observations_unique": 4932,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.277
        },
        {
          "type": "R(meas)",
          "value": 0.318
        },
        {
          "type": "R(pim)",
          "value": 0.156
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.939
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.550],
      "number_observations_unique": 4903,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.247
        },
        {
          "type": "R(meas)",
          "value": 0.284
        },
        {
          "type": "R(pim)",
          "value": 0.139
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.944
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.620],
      "number_observations_unique": 4923,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.221
        },
        {
          "type": "R(meas)",
          "value": 0.255
        },
        {
          "type": "R(pim)",
          "value": 0.126
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.956
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.710],
      "number_observations_unique": 4923,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "R(meas)",
          "value": 0.195
        },
        {
          "type": "R(pim)",
          "value": 0.095
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [2.920,2.810],
      "number_observations_unique": 4897,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "R(meas)",
          "value": 0.159
        },
        {
          "type": "R(pim)",
          "value": 0.078
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.920],
      "number_observations_unique": 4918,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "R(meas)",
          "value": 0.130
        },
        {
          "type": "R(pim)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.050],
      "number_observations_unique": 4952,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.105
        },
        {
          "type": "R(pim)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.210],
      "number_observations_unique": 4913,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.089
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.680,3.410],
      "number_observations_unique": 4941,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "R(pim)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [4.050,3.680],
      "number_observations_unique": 4930,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.630,4.050],
      "number_observations_unique": 4948,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [5.830,4.630],
      "number_observations_unique": 4965,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [40.000,5.830],
      "number_observations_unique": 5025,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	40.000	40.000	2.230
High resolution limit [Å]	2.150	5.830	2.190
R(merge)	0.0830	0.0370	0.5830
R(meas)	0.0960	0.0430	0.6730
R(pim)	0.0480	0.0210	0.3330
CC(1/2)	-	0.998	0.823
Completeness [%]	99.8	99.7	100.0
Multiplicity	4.1	4.0	4.2

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
40.000	-	5.830	0.0370	0.0430	0.0210	0.998	99.7	4.0
5.830	-	4.630	0.0440	0.0500	0.0250	0.996	99.9	4.1
4.630	-	4.050	0.0470	0.0540	0.0270	0.996	99.8	4.0
4.050	-	3.680	0.0590	0.0680	0.0340	0.994	99.8	4.0
3.680	-	3.410	0.0700	0.0810	0.0410	0.992	99.9	4.0
3.410	-	3.210	0.0780	0.0890	0.0440	0.993	99.9	4.1
3.210	-	3.050	0.0910	0.1050	0.0520	0.990	99.8	4.1
3.050	-	2.920	0.1130	0.1300	0.0640	0.988	99.7	4.2
2.920	-	2.810	0.1380	0.1590	0.0780	0.983	99.8	4.2
2.810	-	2.710	0.1690	0.1950	0.0950	0.976	99.7	4.2
2.710	-	2.620	0.2210	0.2550	0.1260	0.956	99.8	4.2
2.620	-	2.550	0.2470	0.2840	0.1390	0.944	99.9	4.3
2.550	-	2.480	0.2770	0.3180	0.1560	0.939	99.8	4.2
2.480	-	2.420	0.3280	0.3770	0.1850	0.918	99.9	4.2
2.420	-	2.370	0.3860	0.4440	0.2170	0.902	100.0	4.2
2.370	-	2.320	0.4500	0.5180	0.2550	0.871	99.9	4.2
2.320	-	2.270	0.5300	0.6100	0.3010	0.844	99.9	4.2
2.270	-	2.230	0.6010	0.6990	0.3520	0.898	99.6	4.0
2.230	-	2.190	0.5830	0.6730	0.3330	0.823	100.0	4.2
2.190	-	2.150	0.6340	0.7330	0.3640	0.793	100.0	4.1