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

Data quality metrics extracted from 3qli.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": "151e091486566afac560e639ca09227e",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 118.586,
    "b": 108.307,
    "c": 84.970,
    "alpha": 90.0,
    "beta": 120.1,
    "gamma": 90.0
  },
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.900],
    "number_observations_unique": 71782,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.053
      },
      {
        "type": "I/SigI",
        "value": 19.200
      },
      {
        "type": "Completeness",
        "value": 98.100
      },
      {
        "type": "Redundancy",
        "value": 3.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.930,1.900],
      "number_observations_unique": 3140,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "Completeness",
          "value": 86.200
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.930],
      "number_observations_unique": 3477,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "Completeness",
          "value": 95.100
        },
        {
          "type": "Redundancy",
          "value": 2.400
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.970],
      "number_observations_unique": 3542,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [2.050,2.010],
      "number_observations_unique": 3616,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [2.090,2.050],
      "number_observations_unique": 3600,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.090],
      "number_observations_unique": 3639,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.140],
      "number_observations_unique": 3656,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.190],
      "number_observations_unique": 3644,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.250],
      "number_observations_unique": 3644,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.320],
      "number_observations_unique": 3652,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.390],
      "number_observations_unique": 3640,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.480],
      "number_observations_unique": 3693,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.580],
      "number_observations_unique": 3635,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.700],
      "number_observations_unique": 3646,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.840],
      "number_observations_unique": 3658,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.020],
      "number_observations_unique": 3659,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.250],
      "number_observations_unique": 3596,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [4.090,3.580],
      "number_observations_unique": 3588,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [5.160,4.090],
      "number_observations_unique": 3449,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 93.400
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.160],
      "number_observations_unique": 3608,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    }
  ]

}

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)	0.0530	0.0480	0.1170
Completeness [%]	98.1	96.4	95.1
Multiplicity	3.3	3.5	2.4

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	5.160	0.0480	96.4	3.5
5.160	-	4.090	0.0420	93.4	3.3
4.090	-	3.580	0.0440	97.3	3.5
3.580	-	3.250	0.0440	98.5	3.6
3.250	-	3.020	0.0450	99.6	3.7
3.020	-	2.840	0.0490	99.9	3.7
2.840	-	2.700	0.0520	99.8	3.8
2.700	-	2.580	0.0590	99.9	3.7
2.580	-	2.480	0.0610	99.9	3.8
2.480	-	2.390	0.0650	100.0	3.8
2.390	-	2.320	0.0690	100.0	3.7
2.320	-	2.250	0.0800	99.9	3.7
2.250	-	2.190	0.0910	99.9	3.7
2.190	-	2.140	0.0880	99.8	3.4
2.140	-	2.090	0.0920	99.7	3.1
2.090	-	2.050	0.1120	99.2	2.9
2.050	-	2.010	0.1050	99.2	2.8
2.010	-	1.970	0.1080	97.5	2.6
1.970	-	1.930	0.1170	95.1	2.4
1.930	-	1.900	0.1590	86.2	2.0